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Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds

Journal Article · · Industrial and Engineering Chemistry Research
 [1];  [1];  [2]
  1. Escuela de Ciencias Aplicadas e Ingeniería, Universidad EAFIT, Carrera 49 # 7 sur 50, 050022, Medellín, Colombia
  2. Department of Materials Science and Chemical Physics & Institute of Theoretical and Computational Chemistry, University of Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain; Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Department of Polymers and Advanced Materials: Physics, Chemistry and Technology, University of the Basque Country UPV/EHU, Avenida Tolosa 72, 20018 San Sebastián, Spain; IKERBASQUE, Basque Foundation for Science, Plaza de Euskadi 5, 48009 Bilbao, Spain

Not provided.

Research Organization:
Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0012704
OSTI ID:
1981846
Journal Information:
Industrial and Engineering Chemistry Research, Vol. 61, Issue 36; ISSN 0888-5885
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

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